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Chlorine in PDB 5mzc: Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid

Enzymatic activity of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid

All present enzymatic activity of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid:
1.14.13.9;

Protein crystallography data

The structure of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid, PDB code: 5mzc was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.84 / 1.82
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.480, 53.310, 135.840, 90.00, 104.50, 90.00
R / Rfree (%) 17.5 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid (pdb code 5mzc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid, PDB code: 5mzc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 1 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:27.5
occ:1.00
 O A:HOH811 3.0 22.3 1.0
N A:GLY323 3.1 19.5 1.0
O A:HOH769 3.1 23.2 1.0
CA A:PRO318 3.2 20.5 1.0
C10 A:FAD501 3.3 22.7 1.0
N10 A:FAD501 3.3 22.4 1.0
N A:GLN322 3.3 19.0 1.0
N1 A:FAD501 3.4 21.8 1.0
C1' A:FAD501 3.5 21.6 1.0
CA A:GLY323 3.7 18.4 1.0
CB A:PRO318 3.7 21.9 1.0
O A:PRO318 3.8 25.6 1.0
CA A:GLY321 3.8 17.4 1.0
C A:PRO318 3.8 25.5 1.0
C4X A:FAD501 3.9 23.4 1.0
N A:GLY321 3.9 17.1 1.0
C A:GLY321 3.9 21.9 1.0
C9A A:FAD501 3.9 23.3 1.0
O A:VAL317 4.0 24.2 1.0
C A:GLN322 4.1 23.9 1.0
C2 A:FAD501 4.1 20.2 1.0
CA A:GLN322 4.2 18.9 1.0
N A:PRO318 4.3 21.8 1.0
C5X A:FAD501 4.4 27.4 1.0
N5 A:FAD501 4.4 25.3 1.0
C A:VAL317 4.6 23.6 1.0
C4 A:FAD501 4.6 22.3 1.0
CG A:MET316 4.6 24.7 1.0
N3 A:FAD501 4.6 18.6 1.0
C9 A:FAD501 4.7 23.5 1.0
O2 A:FAD501 4.7 18.7 1.0
SD A:MET316 4.8 27.7 1.0
N A:PHE319 4.9 23.9 1.0
C A:GLY323 4.9 20.3 1.0
C2' A:FAD501 5.0 21.2 1.0
C A:HIS320 5.0 21.2 1.0

Chlorine binding site 2 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 2 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:32.5
occ:1.00
 CL A:8EQ503 0.0 32.5 1.0
C11 A:8EQ503 1.7 28.5 1.0
C10 A:8EQ503 2.7 25.6 1.0
C2 A:8EQ503 2.7 30.0 1.0
O A:8EQ503 2.9 33.5 1.0
O A:PRO318 3.5 25.6 1.0
CE2 A:PHE238 3.5 23.9 1.0
CZ A:PHE238 3.6 21.7 1.0
CD1 A:ILE224 3.7 48.9 1.0
CA A:PHE319 3.9 23.9 1.0
C9 A:8EQ503 4.0 23.5 1.0
C3 A:8EQ503 4.0 26.8 1.0
CD1 A:PHE319 4.0 29.1 1.0
C A:PRO318 4.0 25.5 1.0
C1 A:8EQ503 4.2 37.4 1.0
N A:PHE319 4.3 23.9 1.0
CG1 A:ILE224 4.4 31.7 1.0
CE A:MET222 4.5 30.8 1.0
C4 A:8EQ503 4.5 24.3 1.0
CE A:MET373 4.5 34.2 1.0
C A:PHE319 4.5 28.2 1.0
CD2 A:PHE238 4.6 23.0 1.0
SD A:MET373 4.6 37.9 1.0
O A:PHE319 4.6 28.7 1.0
CG2 A:ILE224 4.6 31.7 1.0
C A:8EQ503 4.7 39.1 1.0
CE1 A:PHE238 4.8 23.5 1.0
CB A:PRO318 4.8 21.9 1.0
CB A:PHE319 4.8 25.0 1.0
CE1 A:PHE319 4.8 29.5 1.0
CG A:PRO318 4.8 27.3 1.0
CG A:PHE319 4.9 26.4 1.0

Chlorine binding site 3 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 3 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:53.6
occ:1.00
 CL A:8EQ504 0.0 53.6 1.0
C11 A:8EQ504 1.7 52.9 1.0
C10 A:8EQ504 2.7 55.3 1.0
C2 A:8EQ504 2.7 49.1 1.0
O A:8EQ504 2.9 45.4 1.0
OD1 A:ASP112 3.1 44.5 1.0
OD1 A:ASN115 3.4 37.5 0.5
CB A:PRO42 3.6 23.6 1.0
CG A:PRO42 3.7 27.8 1.0
CG A:ASN115 3.9 41.6 0.5
CA A:ASP112 4.0 23.0 1.0
C9 A:8EQ504 4.0 57.1 1.0
CB A:ASN115 4.0 21.6 0.5
CG A:ASP112 4.0 41.4 1.0
C3 A:8EQ504 4.0 50.4 1.0
CB A:ASN115 4.0 19.9 0.5
CB A:ASP112 4.2 26.0 1.0
C1 A:8EQ504 4.3 39.0 1.0
CG A:ASN115 4.4 28.6 0.5
O A:HOH820 4.4 39.6 1.0
OD1 A:ASN115 4.4 25.2 0.5
C4 A:8EQ504 4.5 54.9 1.0
O A:ASP112 4.5 23.7 1.0
CD A:PRO42 4.8 23.7 1.0
C A:ASP112 4.8 25.5 1.0
NE A:ARG111 4.8 51.4 1.0
ND2 A:ASN115 4.9 29.8 0.5
N A:ASP112 4.9 22.3 1.0
C A:8EQ504 4.9 25.0 1.0
O A:HOH819 4.9 48.3 1.0

Chlorine binding site 4 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 4 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:57.3
occ:1.00
 CL A:8EQ505 0.0 57.3 1.0
C11 A:8EQ505 1.7 54.1 1.0
C10 A:8EQ505 2.7 53.6 1.0
C2 A:8EQ505 2.7 51.1 1.0
O A:8EQ505 2.9 46.6 1.0
O A:LEU427 2.9 38.8 1.0
CB A:ALA431 3.5 48.2 1.0
N A:ALA431 3.7 46.0 1.0
C A:LEU427 3.8 39.0 1.0
CB A:LEU427 3.9 34.9 1.0
CA A:LEU427 3.9 34.4 1.0
CA A:ALA431 3.9 47.9 1.0
C9 A:8EQ505 4.0 56.1 1.0
C3 A:8EQ505 4.0 51.9 1.0
CG1 A:VAL446 4.1 41.4 1.0
CB A:PHE430 4.1 36.7 1.0
CD2 A:PHE430 4.2 41.8 1.0
C1 A:8EQ505 4.3 46.2 1.0
C A:PHE430 4.4 46.6 1.0
C4 A:8EQ505 4.5 54.5 1.0
CG2 A:VAL446 4.5 43.9 1.0
CA A:VAL446 4.5 39.4 1.0
CB A:VAL446 4.6 43.2 1.0
CG A:PHE430 4.6 39.1 1.0
CD1 A:LEU427 4.7 42.3 1.0
C A:8EQ505 4.8 46.5 1.0
CA A:PHE430 4.8 36.1 1.0
CG A:LEU427 5.0 40.6 1.0
N A:LEU428 5.0 36.9 1.0

Chlorine binding site 5 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 5 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:32.0
occ:1.00
 O B:HOH790 2.9 24.9 1.0
N B:GLY323 3.1 23.4 1.0
O B:HOH811 3.1 26.1 1.0
CA B:PRO318 3.2 25.0 1.0
C10 B:FAD501 3.3 21.9 1.0
N10 B:FAD501 3.3 23.8 1.0
N B:GLN322 3.4 21.4 1.0
N1 B:FAD501 3.4 23.4 1.0
C1' B:FAD501 3.5 25.3 1.0
CA B:GLY323 3.7 23.1 1.0
CB B:PRO318 3.7 26.3 1.0
O B:PRO318 3.8 29.6 1.0
C B:PRO318 3.8 29.3 1.0
CA B:GLY321 3.8 22.6 1.0
C4X B:FAD501 3.9 25.6 1.0
N B:GLY321 3.9 23.6 1.0
C9A B:FAD501 3.9 29.1 1.0
C B:GLY321 4.0 26.5 1.0
O B:VAL317 4.1 27.7 1.0
C B:GLN322 4.1 25.9 1.0
C2 B:FAD501 4.1 23.8 1.0
CA B:GLN322 4.3 22.1 1.0
N B:PRO318 4.3 25.9 1.0
C5X B:FAD501 4.4 30.2 1.0
N5 B:FAD501 4.4 28.5 1.0
C B:VAL317 4.6 26.9 1.0
C4 B:FAD501 4.6 23.0 1.0
CG B:MET316 4.6 29.6 1.0
N3 B:FAD501 4.6 22.6 1.0
C9 B:FAD501 4.7 32.6 1.0
O2 B:FAD501 4.7 20.8 1.0
SD B:MET316 4.8 32.8 1.0
N B:PHE319 4.9 26.6 1.0
C B:GLY323 4.9 23.3 1.0
C2' B:FAD501 5.0 24.3 1.0

Chlorine binding site 6 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 6 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:36.5
occ:1.00
 CL B:8EQ503 0.0 36.5 1.0
C11 B:8EQ503 1.7 30.4 1.0
C10 B:8EQ503 2.7 26.4 1.0
C2 B:8EQ503 2.7 31.1 1.0
O B:8EQ503 2.9 38.5 1.0
CE2 B:PHE238 3.4 35.1 1.0
CZ B:PHE238 3.6 33.0 1.0
O B:PRO318 3.7 29.6 1.0
CA B:PHE319 3.7 27.1 1.0
CD1 B:ILE224 4.0 44.6 1.0
C9 B:8EQ503 4.0 25.4 1.0
C3 B:8EQ503 4.0 28.0 1.0
CE B:MET373 4.1 30.4 1.0
CD1 B:PHE319 4.1 32.6 1.0
C1 B:8EQ503 4.1 41.9 1.0
C B:PRO318 4.2 29.3 1.0
CG2 B:ILE224 4.2 30.9 1.0
N B:PHE319 4.3 26.6 1.0
C B:PHE319 4.3 30.6 1.0
CD2 B:PHE238 4.4 34.3 1.0
O B:PHE319 4.4 28.8 1.0
C4 B:8EQ503 4.5 26.4 1.0
SD B:MET373 4.5 34.3 1.0
CB B:PHE319 4.6 28.3 1.0
CB B:ILE224 4.6 31.8 1.0
C B:8EQ503 4.7 41.9 1.0
CE1 B:PHE238 4.7 35.5 1.0
CG1 B:ILE224 4.8 33.9 1.0
CG B:PHE319 4.8 29.8 1.0
CE1 B:PHE319 5.0 32.9 1.0

Chlorine binding site 7 out of 7 in 5mzc

Go back to Chlorine Binding Sites List in 5mzc
Chlorine binding site 7 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Ethoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:52.8
occ:1.00
 CL B:8EQ504 0.0 52.8 1.0
C11 B:8EQ504 1.7 52.9 1.0
C10 B:8EQ504 2.7 54.3 1.0
C2 B:8EQ504 2.7 48.7 1.0
O B:8EQ504 2.9 44.6 1.0
OD1 B:ASP112 3.1 49.8 1.0
CB B:PRO42 3.6 26.6 1.0
CG B:PRO42 3.7 31.1 1.0
C9 B:8EQ504 4.0 55.5 1.0
CA B:ASP112 4.0 26.0 1.0
CG B:ASP112 4.0 46.9 1.0
C3 B:8EQ504 4.0 47.6 1.0
CB B:ASN115 4.0 22.1 1.0
CB B:ASP112 4.2 29.2 1.0
OD1 B:ASN115 4.2 40.4 1.0
C1 B:8EQ504 4.3 38.2 1.0
CG B:ASN115 4.4 37.0 1.0
C4 B:8EQ504 4.5 52.6 1.0
O B:ASP112 4.5 28.4 1.0
O B:HOH708 4.6 51.2 1.0
NE B:ARG111 4.6 43.5 1.0
CD B:PRO42 4.7 26.9 1.0
C B:ASP112 4.8 29.8 1.0
O B:HOH735 4.8 55.0 1.0
CD B:ARG111 4.9 40.4 1.0
O B:HOH667 4.9 40.1 1.0
C B:8EQ504 4.9 26.4 1.0
N B:ASP112 4.9 24.2 1.0

Reference:

A.L.Walker, N.Ancellin, B.Beaufils, M.Bergeal, M.Binnie, A.Bouillot, D.Clapham, A.Denis, C.P.Haslam, D.S.Holmes, J.P.Hutchinson, J.Liddle, A.Mcbride, O.Mirguet, C.G.Mowat, P.Rowland, N.Tiberghien, L.Trottet, I.Uings, S.P.Webster, X.Zheng, D.J.Mole. Development of A Series of Kynurenine 3-Monooxygenase Inhibitors Leading to A Clinical Candidate For the Treatment of Acute Pancreatitis. J. Med. Chem. V. 60 3383 2017.
ISSN: ISSN 1520-4804
PubMed: 28398044
DOI: 10.1021/ACS.JMEDCHEM.7B00055
Page generated: Fri Jul 26 13:05:31 2024

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